REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gk3_1_D DATA FIRST_RESID 3 DATA SEQUENCE AKRVAFVTGG MGGLGAAISR RLHDAGMAVA VSHSXXXXXV STWLMHERDA DATA SEQUENCE GRDFKAYAVD VADFESCERC AEKVLADFGK VDVLINNAGI TRDATFMKMT DATA SEQUENCE KGDWDAVMRT DLDAMFNVTK QFIAGMVERR FGRIVNIGSV NGSRGAFGQA DATA SEQUENCE NYASAKAGIH GFTKTLALET AKRGITVNTV SPGYLATAMV EAVPQDVLEA DATA SEQUENCE KILPQIPVGR LGRPDEVAAL IAFLCSDDAG FVTGADLAIN GGMHMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.009 0.000 1.274 3 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 3 A CB 0.000 19.008 19.000 0.013 0.000 0.831 4 K N 0.541 120.951 120.400 0.017 0.000 2.164 4 K HA 0.597 4.916 4.320 -0.000 0.000 0.258 4 K C -0.231 176.390 176.600 0.036 0.000 0.951 4 K CA -0.610 55.691 56.287 0.022 0.000 0.844 4 K CB 1.416 33.942 32.500 0.044 0.000 1.099 4 K HN 0.625 nan 8.250 nan 0.000 0.435 5 R N 2.431 122.941 120.500 0.017 0.000 2.401 5 R HA 0.140 4.479 4.340 -0.000 0.000 0.299 5 R C -1.039 175.298 176.300 0.061 0.000 1.064 5 R CA -0.163 55.955 56.100 0.030 0.000 1.000 5 R CB 0.569 30.880 30.300 0.018 0.000 0.973 5 R HN 0.290 nan 8.270 nan 0.000 0.438 6 V N 4.243 124.190 119.914 0.055 0.000 2.370 6 V HA 0.531 4.651 4.120 -0.000 0.000 0.283 6 V C -0.195 175.866 176.094 -0.054 0.000 1.023 6 V CA -0.654 61.643 62.300 -0.005 0.000 0.857 6 V CB 1.443 33.254 31.823 -0.020 0.000 0.985 6 V HN 0.918 nan 8.190 nan 0.000 0.443 7 A N 5.160 127.946 122.820 -0.056 0.000 2.318 7 A HA 0.802 5.122 4.320 -0.000 0.000 0.324 7 A C -1.104 176.461 177.584 -0.032 0.000 1.170 7 A CA -0.391 51.628 52.037 -0.030 0.000 0.810 7 A CB 0.804 19.828 19.000 0.039 0.000 1.198 7 A HN 0.680 nan 8.150 nan 0.000 0.484 8 F N 3.873 123.666 119.950 -0.261 0.000 2.325 8 F HA 0.497 5.024 4.527 -0.000 0.000 0.369 8 F C -0.567 175.132 175.800 -0.169 0.000 1.095 8 F CA -1.173 56.663 58.000 -0.273 0.000 1.082 8 F CB 1.400 40.087 39.000 -0.521 0.000 1.289 8 F HN 0.232 nan 8.300 nan 0.000 0.462 9 V N 5.586 125.290 119.914 -0.350 0.000 2.288 9 V HA 0.176 4.296 4.120 -0.000 0.000 0.266 9 V C 0.456 176.206 176.094 -0.575 0.000 1.048 9 V CA -0.627 61.448 62.300 -0.374 0.000 0.842 9 V CB 0.383 32.083 31.823 -0.205 0.000 1.064 9 V HN 0.814 nan 8.190 nan 0.000 0.472 10 T N 1.285 115.427 114.554 -0.686 0.000 2.946 10 T HA 0.348 4.698 4.350 -0.000 0.000 0.312 10 T C 1.284 175.797 174.700 -0.311 0.000 1.066 10 T CA 0.489 62.274 62.100 -0.525 0.000 1.138 10 T CB 0.885 69.543 68.868 -0.350 0.000 1.014 10 T HN 1.847 nan 8.240 nan 0.000 0.544 11 G N 2.013 110.664 108.800 -0.249 0.000 2.225 11 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.267 11 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.267 11 G C 0.971 175.713 174.900 -0.263 0.000 1.024 11 G CA 0.240 45.217 45.100 -0.204 0.000 0.784 11 G HN 1.531 nan 8.290 nan 0.000 0.507 12 G N -0.570 108.040 108.800 -0.317 0.000 2.625 12 G HA2 0.154 4.114 3.960 -0.000 0.000 0.214 12 G HA3 0.154 4.114 3.960 -0.000 0.000 0.214 12 G C 1.395 175.933 174.900 -0.603 0.000 1.132 12 G CA 1.116 45.992 45.100 -0.372 0.000 0.782 12 G HN 0.624 nan 8.290 nan 0.000 0.538 13 M N 0.542 119.694 119.600 -0.747 0.000 2.313 13 M HA 0.262 4.742 4.480 -0.000 0.000 0.273 13 M C 1.459 177.318 176.300 -0.735 0.000 1.049 13 M CA -0.234 54.281 55.300 -1.309 0.000 1.004 13 M CB 1.216 32.873 32.600 -1.571 0.000 1.461 13 M HN 0.084 nan 8.290 nan 0.000 0.514 14 G N -0.062 108.493 108.800 -0.408 0.000 2.621 14 G HA2 0.415 4.375 3.960 -0.000 0.000 0.271 14 G HA3 0.415 4.375 3.960 -0.000 0.000 0.271 14 G C 0.889 175.699 174.900 -0.151 0.000 1.236 14 G CA -0.063 44.897 45.100 -0.233 0.000 0.958 14 G HN 0.311 nan 8.290 nan 0.000 0.512 15 G N 0.225 108.977 108.800 -0.081 0.000 2.586 15 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 15 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 15 G C 1.263 176.154 174.900 -0.016 0.000 1.216 15 G CA -0.218 44.865 45.100 -0.029 0.000 0.786 15 G HN -0.056 nan 8.290 nan 0.000 0.583 16 L N 1.685 122.894 121.223 -0.023 0.000 2.056 16 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 16 L C 2.183 179.032 176.870 -0.034 0.000 1.078 16 L CA -0.987 53.846 54.840 -0.012 0.000 0.749 16 L CB -0.423 41.632 42.059 -0.006 0.000 0.901 16 L HN -0.047 nan 8.230 nan 0.000 0.433 17 G N -0.928 107.822 108.800 -0.084 0.000 2.476 17 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 17 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 17 G C 1.616 176.440 174.900 -0.126 0.000 1.164 17 G CA 1.095 46.115 45.100 -0.133 0.000 0.768 17 G HN 0.632 nan 8.290 nan 0.000 0.560 18 A N 1.314 124.069 122.820 -0.108 0.000 1.865 18 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 18 A C 2.892 180.540 177.584 0.108 0.000 1.191 18 A CA 2.699 54.767 52.037 0.051 0.000 0.623 18 A CB -1.089 18.020 19.000 0.181 0.000 0.826 18 A HN 0.975 nan 8.150 nan 0.000 0.444 19 A N -0.426 122.442 122.820 0.081 0.000 1.917 19 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 19 A C 1.907 179.545 177.584 0.090 0.000 1.182 19 A CA 0.520 52.611 52.037 0.089 0.000 0.633 19 A CB -0.259 18.779 19.000 0.064 0.000 0.819 19 A HN -0.043 nan 8.150 nan 0.000 0.448 20 I N 0.098 120.701 120.570 0.055 0.000 2.202 20 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 20 I C 1.775 177.949 176.117 0.094 0.000 1.091 20 I CA -0.123 61.211 61.300 0.056 0.000 1.368 20 I CB -0.269 37.738 38.000 0.011 0.000 1.058 20 I HN 0.050 nan 8.210 nan 0.000 0.410 21 S N 0.449 116.188 115.700 0.066 0.000 2.383 21 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 21 S C 2.030 176.861 174.600 0.385 0.000 1.030 21 S CA 1.261 59.535 58.200 0.122 0.000 1.002 21 S CB -0.271 62.806 63.200 -0.205 0.000 0.829 21 S HN 0.376 nan 8.310 nan 0.000 0.467 22 R N 0.531 121.237 120.500 0.343 0.000 2.115 22 R HA 0.127 4.467 4.340 -0.000 0.000 0.230 22 R C 2.450 178.933 176.300 0.304 0.000 1.111 22 R CA 0.684 57.029 56.100 0.407 0.000 0.976 22 R CB -0.092 30.377 30.300 0.282 0.000 0.870 22 R HN 0.165 nan 8.270 nan 0.000 0.445 23 R N 0.664 121.294 120.500 0.217 0.000 2.093 23 R HA 0.042 4.382 4.340 -0.000 0.000 0.224 23 R C 2.246 178.641 176.300 0.159 0.000 1.101 23 R CA 0.887 57.084 56.100 0.161 0.000 0.979 23 R CB -0.330 30.044 30.300 0.123 0.000 0.877 23 R HN 0.259 nan 8.270 nan 0.000 0.441 24 L N -0.565 120.767 121.223 0.181 0.000 2.141 24 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 24 L C 2.446 179.425 176.870 0.182 0.000 1.094 24 L CA 1.208 56.142 54.840 0.158 0.000 0.763 24 L CB -0.523 41.626 42.059 0.149 0.000 0.908 24 L HN 0.224 nan 8.230 nan 0.000 0.437 25 H N 0.501 119.666 119.070 0.158 0.000 2.299 25 H HA -0.166 4.389 4.556 -0.000 0.000 0.302 25 H C 1.696 177.056 175.328 0.053 0.000 1.078 25 H CA 1.919 58.027 56.048 0.101 0.000 1.323 25 H CB 0.070 29.879 29.762 0.078 0.000 1.381 25 H HN 0.169 nan 8.280 nan 0.000 0.498 26 D N -0.026 120.408 120.400 0.057 0.000 2.310 26 D HA -0.018 4.621 4.640 -0.000 0.000 0.212 26 D C 1.563 177.849 176.300 -0.023 0.000 0.965 26 D CA 1.002 54.995 54.000 -0.011 0.000 0.879 26 D CB -0.369 40.477 40.800 0.077 0.000 0.921 26 D HN 0.544 nan 8.370 nan 0.000 0.510 27 A N -0.269 122.555 122.820 0.007 0.000 2.259 27 A HA 0.430 4.750 4.320 -0.000 0.000 0.208 27 A C 1.694 179.265 177.584 -0.021 0.000 1.201 27 A CA 0.787 52.830 52.037 0.009 0.000 0.824 27 A CB -0.330 18.696 19.000 0.043 0.000 0.838 27 A HN 0.214 nan 8.150 nan 0.000 0.485 28 G N -1.308 107.446 108.800 -0.076 0.000 2.132 28 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.234 28 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.234 28 G C 0.040 174.915 174.900 -0.042 0.000 0.989 28 G CA 0.325 45.377 45.100 -0.080 0.000 0.676 28 G HN 0.380 nan 8.290 nan 0.000 0.522 29 M N 0.414 120.005 119.600 -0.015 0.000 2.423 29 M HA 0.646 5.126 4.480 -0.000 0.000 0.335 29 M C 0.464 176.826 176.300 0.103 0.000 1.177 29 M CA -0.375 54.956 55.300 0.052 0.000 1.038 29 M CB 1.977 34.628 32.600 0.085 0.000 1.641 29 M HN 0.453 nan 8.290 nan 0.000 0.455 30 A N 2.963 125.868 122.820 0.142 0.000 2.279 30 A HA 0.558 4.878 4.320 -0.000 0.000 0.306 30 A C -0.377 177.320 177.584 0.188 0.000 1.300 30 A CA -0.549 51.635 52.037 0.246 0.000 0.925 30 A CB 0.034 19.249 19.000 0.359 0.000 1.152 30 A HN 0.633 nan 8.150 nan 0.000 0.544 31 V N 2.779 122.866 119.914 0.288 0.000 2.370 31 V HA 0.572 4.692 4.120 -0.000 0.000 0.283 31 V C 0.674 176.973 176.094 0.342 0.000 1.023 31 V CA -0.317 62.157 62.300 0.289 0.000 0.857 31 V CB 1.144 33.277 31.823 0.517 0.000 0.985 31 V HN 1.041 nan 8.190 nan 0.000 0.443 32 A N 5.042 127.935 122.820 0.120 0.000 2.309 32 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 32 A C -0.234 177.541 177.584 0.318 0.000 1.165 32 A CA -0.483 51.753 52.037 0.332 0.000 0.821 32 A CB 1.156 20.361 19.000 0.342 0.000 1.102 32 A HN 1.286 nan 8.150 nan 0.000 0.500 33 V N 1.537 121.622 119.914 0.286 0.000 2.417 33 V HA 0.747 4.867 4.120 -0.000 0.000 0.291 33 V C 0.219 176.378 176.094 0.108 0.000 1.024 33 V CA -0.158 62.169 62.300 0.045 0.000 0.861 33 V CB 0.702 32.458 31.823 -0.112 0.000 0.985 33 V HN 1.135 nan 8.190 nan 0.000 0.436 34 S N 3.942 119.585 115.700 -0.094 0.000 2.610 34 S HA 0.775 5.245 4.470 -0.000 0.000 0.273 34 S C -0.340 174.236 174.600 -0.040 0.000 1.274 34 S CA 0.022 58.211 58.200 -0.017 0.000 1.023 34 S CB 0.778 63.868 63.200 -0.185 0.000 0.962 34 S HN 1.616 nan 8.310 nan 0.000 0.523 35 H N -0.855 118.210 119.070 -0.010 0.000 3.008 35 H HA 0.767 5.323 4.556 -0.000 0.000 0.354 35 H C -0.508 174.813 175.328 -0.012 0.000 1.252 35 H CA -0.602 55.412 56.048 -0.058 0.000 1.117 35 H CB 0.968 30.679 29.762 -0.084 0.000 1.857 35 H HN 0.698 nan 8.280 nan 0.000 0.547 43 S N 0.597 116.296 115.700 -0.001 0.000 2.372 43 S HA -0.253 4.216 4.470 -0.000 0.000 0.227 43 S C 1.870 176.466 174.600 -0.006 0.000 1.044 43 S CA 2.858 61.062 58.200 0.006 0.000 1.050 43 S CB -0.254 62.938 63.200 -0.013 0.000 0.901 43 S HN 0.775 nan 8.310 nan 0.000 0.447 44 T N -0.234 114.318 114.554 -0.003 0.000 2.777 44 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 44 T C 1.233 175.895 174.700 -0.064 0.000 1.040 44 T CA 1.314 63.363 62.100 -0.085 0.000 1.141 44 T CB -0.405 68.461 68.868 -0.003 0.000 0.868 44 T HN 0.673 nan 8.240 nan 0.000 0.444 45 W N 1.542 122.826 121.300 -0.026 0.000 2.355 45 W HA -0.079 4.581 4.660 -0.000 0.000 0.309 45 W C 1.734 178.275 176.519 0.037 0.000 1.206 45 W CA 0.503 57.884 57.345 0.061 0.000 1.284 45 W CB -0.598 28.869 29.460 0.012 0.000 1.145 45 W HN 0.044 nan 8.180 nan 0.000 0.502 46 L N 0.693 121.996 121.223 0.134 0.000 2.079 46 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 46 L C 2.596 179.385 176.870 -0.135 0.000 1.081 46 L CA 2.150 56.991 54.840 0.002 0.000 0.752 46 L CB -1.378 40.754 42.059 0.122 0.000 0.896 46 L HN 0.193 nan 8.230 nan 0.000 0.433 47 M N -1.040 118.456 119.600 -0.173 0.000 2.077 47 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 47 M C 2.286 178.445 176.300 -0.236 0.000 1.070 47 M CA 1.885 57.052 55.300 -0.221 0.000 1.125 47 M CB -0.698 31.724 32.600 -0.296 0.000 1.339 47 M HN 0.367 nan 8.290 nan 0.000 0.409 48 H N -0.714 118.258 119.070 -0.163 0.000 2.489 48 H HA -0.146 4.410 4.556 -0.000 0.000 0.295 48 H C 1.839 177.013 175.328 -0.258 0.000 1.082 48 H CA 1.423 57.358 56.048 -0.187 0.000 1.295 48 H CB 0.128 29.778 29.762 -0.186 0.000 1.380 48 H HN 0.426 nan 8.280 nan 0.000 0.548 49 E N 0.487 120.524 120.200 -0.273 0.000 2.057 49 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 49 E C 2.707 179.189 176.600 -0.197 0.000 0.969 49 E CA 1.279 57.493 56.400 -0.310 0.000 0.812 49 E CB -0.148 29.228 29.700 -0.540 0.000 0.777 49 E HN 0.363 nan 8.360 nan 0.000 0.455 50 R N 1.477 121.872 120.500 -0.175 0.000 2.094 50 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 50 R C 2.067 178.306 176.300 -0.102 0.000 1.137 50 R CA 2.243 58.258 56.100 -0.140 0.000 0.943 50 R CB -2.064 28.174 30.300 -0.103 0.000 0.850 50 R HN 0.449 nan 8.270 nan 0.000 0.433 51 D N 0.195 120.543 120.400 -0.087 0.000 2.126 51 D HA -0.138 4.501 4.640 -0.000 0.000 0.190 51 D C 2.121 178.393 176.300 -0.046 0.000 1.001 51 D CA 2.431 56.400 54.000 -0.052 0.000 0.841 51 D CB -0.512 40.272 40.800 -0.027 0.000 0.949 51 D HN 0.519 nan 8.370 nan 0.000 0.446 52 A N -0.881 121.903 122.820 -0.060 0.000 1.948 52 A HA 0.137 4.457 4.320 -0.000 0.000 0.220 52 A C 2.101 179.662 177.584 -0.037 0.000 1.177 52 A CA 2.663 54.673 52.037 -0.046 0.000 0.636 52 A CB -0.614 18.350 19.000 -0.061 0.000 0.815 52 A HN 0.775 nan 8.150 nan 0.000 0.449 53 G N -2.754 106.010 108.800 -0.061 0.000 2.559 53 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.202 53 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.202 53 G C 0.114 174.975 174.900 -0.065 0.000 0.992 53 G CA -0.080 44.998 45.100 -0.037 0.000 0.764 53 G HN 0.593 nan 8.290 nan 0.000 0.525 54 R N 0.016 120.387 120.500 -0.214 0.000 2.854 54 R HA 0.643 4.983 4.340 -0.000 0.000 0.271 54 R C -1.940 174.008 176.300 -0.586 0.000 0.994 54 R CA -0.907 54.863 56.100 -0.549 0.000 0.945 54 R CB 1.775 31.413 30.300 -1.103 0.000 1.194 54 R HN 0.073 nan 8.270 nan 0.000 0.476 55 D N 1.237 121.235 120.400 -0.670 0.000 2.453 55 D HA 0.320 4.960 4.640 -0.000 0.000 0.238 55 D C -1.359 174.684 176.300 -0.428 0.000 1.088 55 D CA -0.294 53.481 54.000 -0.375 0.000 0.854 55 D CB 0.533 41.256 40.800 -0.128 0.000 1.076 55 D HN 0.161 nan 8.370 nan 0.000 0.533 56 F N 1.979 121.918 119.950 -0.019 0.000 2.458 56 F HA 0.461 4.987 4.527 -0.000 0.000 0.330 56 F C 0.774 176.663 175.800 0.148 0.000 1.082 56 F CA -0.836 57.229 58.000 0.107 0.000 0.995 56 F CB 1.575 40.680 39.000 0.175 0.000 1.170 56 F HN -0.050 nan 8.300 nan 0.000 0.478 57 K N 2.140 122.796 120.400 0.426 0.000 2.240 57 K HA 0.686 5.005 4.320 -0.000 0.000 0.271 57 K C -0.637 176.012 176.600 0.081 0.000 1.018 57 K CA -0.632 55.788 56.287 0.222 0.000 0.874 57 K CB 1.720 34.414 32.500 0.324 0.000 1.098 57 K HN 0.690 nan 8.250 nan 0.000 0.458 58 A N 3.787 126.587 122.820 -0.034 0.000 2.309 58 A HA 0.507 4.827 4.320 -0.000 0.000 0.298 58 A C -1.151 176.224 177.584 -0.348 0.000 1.165 58 A CA -0.349 51.687 52.037 -0.002 0.000 0.821 58 A CB 0.131 19.254 19.000 0.205 0.000 1.102 58 A HN 0.617 nan 8.150 nan 0.000 0.500 59 Y N 0.688 121.104 120.300 0.193 0.000 2.446 59 Y HA 0.571 5.121 4.550 -0.000 0.000 0.345 59 Y C 0.657 176.341 175.900 -0.360 0.000 0.984 59 Y CA -0.463 57.665 58.100 0.046 0.000 1.058 59 Y CB 1.915 40.454 38.460 0.131 0.000 1.220 59 Y HN 0.839 nan 8.280 nan 0.000 0.455 60 A N 2.026 124.646 122.820 -0.334 0.000 2.388 60 A HA 0.705 5.025 4.320 -0.000 0.000 0.257 60 A C -0.642 176.845 177.584 -0.163 0.000 1.095 60 A CA -0.376 51.316 52.037 -0.574 0.000 0.791 60 A CB 0.768 19.647 19.000 -0.202 0.000 1.029 60 A HN 0.710 nan 8.150 nan 0.000 0.489 61 V N 1.148 120.981 119.914 -0.135 0.000 3.225 61 V HA 0.518 4.638 4.120 -0.000 0.000 0.293 61 V C -2.183 173.902 176.094 -0.015 0.000 1.405 61 V CA -0.541 61.745 62.300 -0.024 0.000 1.038 61 V CB 2.507 34.359 31.823 0.048 0.000 1.123 61 V HN 1.072 nan 8.190 nan 0.000 0.447 62 D N 2.655 123.057 120.400 0.004 0.000 2.446 62 D HA 0.347 4.987 4.640 -0.000 0.000 0.251 62 D C 0.810 177.120 176.300 0.016 0.000 1.137 62 D CA 0.235 54.241 54.000 0.011 0.000 0.890 62 D CB 1.628 42.439 40.800 0.019 0.000 1.071 62 D HN 0.634 nan 8.370 nan 0.000 0.528 63 V N 2.157 122.077 119.914 0.010 0.000 3.078 63 V HA 0.021 4.141 4.120 -0.000 0.000 0.265 63 V C 1.826 177.937 176.094 0.028 0.000 1.122 63 V CA 1.519 63.828 62.300 0.015 0.000 1.141 63 V CB -0.846 30.974 31.823 -0.003 0.000 0.735 63 V HN 0.464 nan 8.190 nan 0.000 0.498 64 A N 0.583 123.419 122.820 0.028 0.000 2.067 64 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 64 A C 1.227 178.855 177.584 0.074 0.000 1.156 64 A CA 1.155 53.215 52.037 0.039 0.000 0.683 64 A CB -0.364 18.650 19.000 0.024 0.000 0.808 64 A HN 0.674 nan 8.150 nan 0.000 0.455 65 D N -1.695 118.749 120.400 0.074 0.000 2.414 65 D HA 0.330 4.970 4.640 -0.000 0.000 0.232 65 D C 0.394 176.772 176.300 0.129 0.000 1.070 65 D CA -0.902 53.159 54.000 0.103 0.000 0.839 65 D CB 0.362 41.203 40.800 0.068 0.000 1.079 65 D HN 0.084 nan 8.370 nan 0.000 0.521 66 F N 3.805 123.782 119.950 0.044 0.000 2.043 66 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 66 F C 1.898 177.707 175.800 0.016 0.000 1.121 66 F CA 1.692 59.722 58.000 0.051 0.000 1.199 66 F CB 0.182 39.234 39.000 0.087 0.000 0.968 66 F HN 0.397 nan 8.300 nan 0.000 0.478 67 E N -0.003 120.349 120.200 0.253 0.000 2.086 67 E HA -0.321 4.029 4.350 -0.000 0.000 0.205 67 E C 2.375 178.966 176.600 -0.014 0.000 1.027 67 E CA 1.612 58.077 56.400 0.108 0.000 0.830 67 E CB -1.494 28.278 29.700 0.119 0.000 0.751 67 E HN 0.456 nan 8.360 nan 0.000 0.456 68 S N 0.169 115.870 115.700 0.001 0.000 2.370 68 S HA -0.174 4.295 4.470 -0.000 0.000 0.226 68 S C 2.273 176.833 174.600 -0.067 0.000 1.033 68 S CA 1.467 59.656 58.200 -0.017 0.000 1.011 68 S CB -0.427 62.776 63.200 0.006 0.000 0.852 68 S HN 0.412 nan 8.310 nan 0.000 0.457 69 C N 1.239 120.468 119.300 -0.118 0.000 2.436 69 C HA -0.025 4.434 4.460 -0.000 0.000 0.277 69 C C 2.712 177.523 174.990 -0.298 0.000 1.241 69 C CA 1.179 60.086 59.018 -0.185 0.000 1.721 69 C CB -1.474 26.112 27.740 -0.258 0.000 2.043 69 C HN 0.768 nan 8.230 nan 0.000 0.472 70 E N 0.395 120.358 120.200 -0.395 0.000 2.110 70 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 70 E C 2.373 178.830 176.600 -0.239 0.000 0.988 70 E CA 0.923 57.091 56.400 -0.387 0.000 0.804 70 E CB -0.095 29.397 29.700 -0.347 0.000 0.745 70 E HN 0.555 nan 8.360 nan 0.000 0.458 71 R N -0.048 120.360 120.500 -0.153 0.000 2.096 71 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 71 R C 2.728 178.961 176.300 -0.113 0.000 1.127 71 R CA 1.311 57.352 56.100 -0.098 0.000 0.968 71 R CB -0.638 29.635 30.300 -0.046 0.000 0.861 71 R HN 0.347 nan 8.270 nan 0.000 0.440 72 C N 0.399 119.621 119.300 -0.129 0.000 2.466 72 C HA 0.095 4.555 4.460 -0.000 0.000 0.278 72 C C 2.890 177.713 174.990 -0.280 0.000 1.288 72 C CA 0.730 59.671 59.018 -0.129 0.000 1.722 72 C CB -0.861 26.858 27.740 -0.035 0.000 2.017 72 C HN 0.532 nan 8.230 nan 0.000 0.488 73 A N 0.758 123.384 122.820 -0.323 0.000 1.948 73 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 73 A C 1.994 179.410 177.584 -0.279 0.000 1.177 73 A CA 2.145 53.941 52.037 -0.402 0.000 0.636 73 A CB -0.769 17.794 19.000 -0.728 0.000 0.815 73 A HN 0.820 nan 8.150 nan 0.000 0.449 74 E N 0.028 120.096 120.200 -0.221 0.000 2.031 74 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 74 E C 2.077 178.617 176.600 -0.099 0.000 0.994 74 E CA 1.525 57.844 56.400 -0.135 0.000 0.800 74 E CB -0.230 29.412 29.700 -0.097 0.000 0.752 74 E HN 0.634 nan 8.360 nan 0.000 0.447 75 K N 0.726 121.063 120.400 -0.105 0.000 2.009 75 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 75 K C 2.320 178.851 176.600 -0.114 0.000 1.049 75 K CA 1.494 57.762 56.287 -0.033 0.000 0.929 75 K CB -0.430 32.125 32.500 0.091 0.000 0.714 75 K HN -0.029 nan 8.250 nan 0.000 0.440 76 V N 2.255 121.871 119.914 -0.497 0.000 2.231 76 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 76 V C 2.390 178.505 176.094 0.035 0.000 1.054 76 V CA 1.883 63.894 62.300 -0.482 0.000 1.015 76 V CB -0.557 30.825 31.823 -0.734 0.000 0.638 76 V HN 0.263 nan 8.190 nan 0.000 0.444 77 L N -0.031 121.184 121.223 -0.013 0.000 2.012 77 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 77 L C 2.766 179.680 176.870 0.073 0.000 1.073 77 L CA 1.657 56.537 54.840 0.067 0.000 0.748 77 L CB -0.948 41.126 42.059 0.024 0.000 0.891 77 L HN 0.376 nan 8.230 nan 0.000 0.431 78 A N 0.030 122.869 122.820 0.033 0.000 1.927 78 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 78 A C 1.907 179.517 177.584 0.044 0.000 1.185 78 A CA 2.481 54.538 52.037 0.033 0.000 0.639 78 A CB -0.610 18.406 19.000 0.027 0.000 0.820 78 A HN 0.416 nan 8.150 nan 0.000 0.451 79 D N -2.137 118.314 120.400 0.084 0.000 2.213 79 D HA 0.064 4.703 4.640 -0.000 0.000 0.205 79 D C 1.121 177.317 176.300 -0.174 0.000 0.961 79 D CA 0.966 54.955 54.000 -0.019 0.000 0.853 79 D CB -0.136 40.696 40.800 0.054 0.000 0.967 79 D HN 0.527 nan 8.370 nan 0.000 0.496 80 F N -1.315 118.668 119.950 0.054 0.000 2.752 80 F HA 0.317 4.844 4.527 0.000 0.000 0.310 80 F C 1.963 177.782 175.800 0.032 0.000 1.097 80 F CA 0.377 58.408 58.000 0.051 0.000 1.238 80 F CB 1.088 40.122 39.000 0.056 0.000 1.061 80 F HN 0.053 nan 8.300 nan 0.000 0.591 81 G N 0.967 109.876 108.800 0.181 0.000 2.420 81 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 81 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 81 G C 0.332 175.298 174.900 0.109 0.000 1.117 81 G CA 0.329 45.497 45.100 0.113 0.000 0.657 81 G HN 0.449 nan 8.290 nan 0.000 0.512 82 K N -1.424 119.058 120.400 0.136 0.000 2.578 82 K HA 0.761 5.081 4.320 -0.000 0.000 0.287 82 K C -1.759 174.867 176.600 0.043 0.000 1.010 82 K CA -0.989 55.356 56.287 0.097 0.000 0.889 82 K CB 2.337 34.890 32.500 0.088 0.000 1.514 82 K HN 0.463 nan 8.250 nan 0.000 0.424 83 V N 1.999 121.926 119.914 0.021 0.000 2.443 83 V HA 0.142 4.261 4.120 -0.000 0.000 0.293 83 V C -0.453 175.629 176.094 -0.020 0.000 1.021 83 V CA -0.433 61.797 62.300 -0.116 0.000 0.848 83 V CB 1.474 33.014 31.823 -0.472 0.000 0.998 83 V HN 0.877 nan 8.190 nan 0.000 0.424 84 D N 2.907 123.321 120.400 0.023 0.000 2.259 84 D HA 0.078 4.718 4.640 -0.000 0.000 0.216 84 D C 0.374 176.710 176.300 0.060 0.000 0.961 84 D CA 1.165 55.254 54.000 0.148 0.000 0.878 84 D CB 0.973 41.932 40.800 0.266 0.000 1.009 84 D HN 0.345 nan 8.370 nan 0.000 0.490 85 V N 2.409 122.329 119.914 0.009 0.000 2.350 85 V HA 0.278 4.398 4.120 -0.000 0.000 0.285 85 V C -0.608 175.444 176.094 -0.069 0.000 1.014 85 V CA -0.800 61.487 62.300 -0.021 0.000 0.831 85 V CB 2.048 33.886 31.823 0.025 0.000 1.000 85 V HN -0.032 nan 8.190 nan 0.000 0.433 86 L N 7.085 128.266 121.223 -0.070 0.000 2.298 86 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 86 L C -0.567 176.275 176.870 -0.046 0.000 1.013 86 L CA -0.085 54.716 54.840 -0.065 0.000 0.824 86 L CB 1.273 43.314 42.059 -0.030 0.000 1.221 86 L HN 0.439 nan 8.230 nan 0.000 0.418 87 I N 4.449 124.971 120.570 -0.081 0.000 2.313 87 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 87 I C 0.137 176.183 176.117 -0.119 0.000 1.091 87 I CA -0.202 61.049 61.300 -0.081 0.000 1.216 87 I CB 0.018 37.968 38.000 -0.082 0.000 1.434 87 I HN 0.635 nan 8.210 nan 0.000 0.487 88 N N 5.084 123.741 118.700 -0.072 0.000 2.670 88 N HA -0.024 4.715 4.740 -0.000 0.000 0.296 88 N C 1.379 176.839 175.510 -0.083 0.000 1.216 88 N CA -0.074 52.927 53.050 -0.082 0.000 1.123 88 N CB 0.172 38.626 38.487 -0.055 0.000 1.459 88 N HN 0.524 nan 8.380 nan 0.000 0.509 89 N N 1.452 120.086 118.700 -0.110 0.000 2.414 89 N HA 0.005 4.745 4.740 -0.000 0.000 0.177 89 N C 0.115 175.576 175.510 -0.081 0.000 1.062 89 N CA -0.111 52.887 53.050 -0.087 0.000 0.890 89 N CB 0.318 38.744 38.487 -0.101 0.000 1.070 89 N HN 0.324 nan 8.380 nan 0.000 0.454 90 A N 0.612 123.370 122.820 -0.104 0.000 2.546 90 A HA 0.501 4.820 4.320 -0.000 0.000 0.243 90 A C 0.469 178.026 177.584 -0.046 0.000 1.063 90 A CA 0.579 52.566 52.037 -0.082 0.000 0.757 90 A CB -0.099 18.845 19.000 -0.093 0.000 0.991 90 A HN 0.416 nan 8.150 nan 0.000 0.503 91 G N 0.605 109.394 108.800 -0.017 0.000 2.646 91 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 91 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 91 G C -0.871 174.050 174.900 0.035 0.000 1.445 91 G CA -0.110 45.007 45.100 0.029 0.000 0.814 91 G HN 1.499 nan 8.290 nan 0.000 0.495 92 I N -1.913 118.690 120.570 0.055 0.000 3.074 92 I HA 0.901 5.071 4.170 -0.000 0.000 0.310 92 I C -0.165 175.945 176.117 -0.012 0.000 1.153 92 I CA -1.114 60.187 61.300 0.002 0.000 0.993 92 I CB 2.500 40.490 38.000 -0.017 0.000 1.237 92 I HN 0.634 nan 8.210 nan 0.000 0.443 93 T N 0.472 114.945 114.554 -0.135 0.000 2.918 93 T HA 0.643 4.993 4.350 -0.000 0.000 0.286 93 T C -0.195 174.446 174.700 -0.098 0.000 1.026 93 T CA -0.907 61.075 62.100 -0.197 0.000 1.031 93 T CB 1.808 70.444 68.868 -0.386 0.000 1.046 93 T HN 0.636 nan 8.240 nan 0.000 0.479 94 R N 2.361 122.823 120.500 -0.062 0.000 2.607 94 R HA 0.346 4.685 4.340 -0.000 0.000 0.278 94 R C -1.357 174.933 176.300 -0.016 0.000 1.637 94 R CA -0.585 55.497 56.100 -0.031 0.000 1.325 94 R CB 0.711 31.007 30.300 -0.006 0.000 1.211 94 R HN 0.707 nan 8.270 nan 0.000 0.565 95 D N 1.225 121.605 120.400 -0.034 0.000 2.313 95 D HA 0.684 5.324 4.640 -0.000 0.000 0.247 95 D C -0.090 176.204 176.300 -0.011 0.000 1.094 95 D CA 0.156 54.141 54.000 -0.026 0.000 0.925 95 D CB 1.615 42.392 40.800 -0.039 0.000 1.188 95 D HN 0.529 nan 8.370 nan 0.000 0.430 96 A N 0.274 123.083 122.820 -0.019 0.000 2.592 96 A HA 0.444 4.764 4.320 -0.000 0.000 0.300 96 A C -0.127 177.412 177.584 -0.075 0.000 0.994 96 A CA -0.862 51.157 52.037 -0.030 0.000 0.707 96 A CB 0.013 19.011 19.000 -0.003 0.000 1.273 96 A HN 0.490 nan 8.150 nan 0.000 0.413 97 T N -0.285 114.192 114.554 -0.128 0.000 2.906 97 T HA 0.310 4.660 4.350 -0.000 0.000 0.320 97 T C 0.999 175.696 174.700 -0.006 0.000 1.088 97 T CA 0.719 62.714 62.100 -0.175 0.000 1.120 97 T CB 0.069 68.853 68.868 -0.140 0.000 1.000 97 T HN 1.297 nan 8.240 nan 0.000 0.550 98 F N 1.860 121.739 119.950 -0.118 0.000 2.069 98 F HA -0.086 4.442 4.527 0.000 0.000 0.298 98 F C 2.453 178.228 175.800 -0.043 0.000 1.113 98 F CA 1.842 59.812 58.000 -0.050 0.000 1.214 98 F CB -0.660 38.316 39.000 -0.040 0.000 0.978 98 F HN 0.618 nan 8.300 nan 0.000 0.474 99 M N 0.426 119.998 119.600 -0.046 0.000 2.108 99 M HA -0.265 4.215 4.480 -0.000 0.000 0.257 99 M C 1.780 177.982 176.300 -0.164 0.000 1.071 99 M CA 1.967 57.188 55.300 -0.132 0.000 1.093 99 M CB -0.333 32.254 32.600 -0.022 0.000 1.345 99 M HN 0.006 nan 8.290 nan 0.000 0.403 100 K N -1.091 119.245 120.400 -0.106 0.000 2.404 100 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 100 K C 0.268 176.816 176.600 -0.087 0.000 1.023 100 K CA -0.201 56.036 56.287 -0.083 0.000 1.094 100 K CB 0.013 32.488 32.500 -0.042 0.000 0.841 100 K HN 0.348 nan 8.250 nan 0.000 0.523 101 M N 2.351 121.879 119.600 -0.119 0.000 2.200 101 M HA 0.007 4.487 4.480 -0.000 0.000 0.355 101 M C 0.252 176.505 176.300 -0.078 0.000 1.283 101 M CA 0.138 55.405 55.300 -0.055 0.000 1.124 101 M CB 0.806 33.419 32.600 0.021 0.000 1.625 101 M HN 0.023 nan 8.290 nan 0.000 0.463 102 T N 1.858 116.404 114.554 -0.013 0.000 2.912 102 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 102 T C 1.132 175.852 174.700 0.033 0.000 0.989 102 T CA -0.165 61.925 62.100 -0.016 0.000 0.995 102 T CB 1.371 70.237 68.868 -0.003 0.000 1.077 102 T HN 0.795 nan 8.240 nan 0.000 0.531 103 K N 0.460 120.870 120.400 0.016 0.000 2.211 103 K HA 0.085 4.405 4.320 -0.000 0.000 0.204 103 K C 2.401 179.076 176.600 0.126 0.000 1.047 103 K CA 1.903 58.226 56.287 0.059 0.000 0.935 103 K CB -1.585 30.929 32.500 0.023 0.000 0.728 103 K HN 0.865 nan 8.250 nan 0.000 0.452 104 G N 0.931 109.781 108.800 0.083 0.000 2.396 104 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 104 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 104 G C 1.424 176.375 174.900 0.085 0.000 1.166 104 G CA 0.809 45.954 45.100 0.076 0.000 0.793 104 G HN 0.538 nan 8.290 nan 0.000 0.533 105 D N 0.018 120.471 120.400 0.090 0.000 2.106 105 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 105 D C 1.889 178.267 176.300 0.131 0.000 0.997 105 D CA 0.874 54.928 54.000 0.090 0.000 0.834 105 D CB -0.406 40.451 40.800 0.096 0.000 0.956 105 D HN 0.456 nan 8.370 nan 0.000 0.448 106 W N 1.802 123.113 121.300 0.018 0.000 2.354 106 W HA -0.189 4.470 4.660 -0.001 0.000 0.315 106 W C 1.741 178.278 176.519 0.030 0.000 1.206 106 W CA 1.459 58.825 57.345 0.037 0.000 1.290 106 W CB -0.365 29.120 29.460 0.040 0.000 1.152 106 W HN -0.057 nan 8.180 nan 0.000 0.489 107 D N 0.055 120.597 120.400 0.238 0.000 2.144 107 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 107 D C 2.433 178.738 176.300 0.007 0.000 0.978 107 D CA 2.037 56.115 54.000 0.130 0.000 0.833 107 D CB -0.349 40.548 40.800 0.162 0.000 0.961 107 D HN 0.064 nan 8.370 nan 0.000 0.470 108 A N -0.290 122.536 122.820 0.010 0.000 1.972 108 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 108 A C 2.340 179.896 177.584 -0.046 0.000 1.169 108 A CA 1.242 53.273 52.037 -0.009 0.000 0.635 108 A CB -0.587 18.415 19.000 0.002 0.000 0.810 108 A HN 0.203 nan 8.150 nan 0.000 0.446 109 V N -0.258 119.601 119.914 -0.091 0.000 2.407 109 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 109 V C 2.650 178.635 176.094 -0.183 0.000 1.041 109 V CA 1.709 63.937 62.300 -0.120 0.000 1.040 109 V CB -0.587 31.156 31.823 -0.133 0.000 0.671 109 V HN 0.474 nan 8.190 nan 0.000 0.455 110 M N -0.027 119.402 119.600 -0.286 0.000 2.065 110 M HA -0.174 4.305 4.480 -0.000 0.000 0.259 110 M C 2.341 178.569 176.300 -0.121 0.000 1.069 110 M CA 1.868 57.018 55.300 -0.250 0.000 1.110 110 M CB -1.315 31.139 32.600 -0.242 0.000 1.328 110 M HN 0.293 nan 8.290 nan 0.000 0.405 111 R N -0.886 119.570 120.500 -0.072 0.000 2.091 111 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 111 R C 2.194 178.476 176.300 -0.030 0.000 1.136 111 R CA 1.919 58.001 56.100 -0.030 0.000 0.959 111 R CB -0.773 29.525 30.300 -0.004 0.000 0.856 111 R HN 0.401 nan 8.270 nan 0.000 0.437 112 T N 0.300 114.831 114.554 -0.039 0.000 2.937 112 T HA -0.027 4.323 4.350 -0.000 0.000 0.260 112 T C 0.906 175.578 174.700 -0.047 0.000 1.051 112 T CA 1.145 63.227 62.100 -0.031 0.000 1.141 112 T CB -0.013 68.841 68.868 -0.023 0.000 0.879 112 T HN 0.166 nan 8.240 nan 0.000 0.459 113 D N 0.186 120.547 120.400 -0.066 0.000 2.277 113 D HA 0.149 4.789 4.640 -0.000 0.000 0.209 113 D C 1.629 177.857 176.300 -0.121 0.000 0.970 113 D CA 0.329 54.279 54.000 -0.083 0.000 0.874 113 D CB 0.132 40.883 40.800 -0.082 0.000 0.982 113 D HN 0.180 nan 8.370 nan 0.000 0.504 114 L N -0.144 121.004 121.223 -0.125 0.000 2.526 114 L HA 0.209 4.549 4.340 -0.000 0.000 0.210 114 L C 1.023 177.820 176.870 -0.122 0.000 1.048 114 L CA 0.929 55.686 54.840 -0.139 0.000 0.852 114 L CB 0.076 42.055 42.059 -0.133 0.000 1.128 114 L HN -0.293 nan 8.230 nan 0.000 0.482 115 D N 0.700 121.057 120.400 -0.071 0.000 2.144 115 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 115 D C 2.228 178.537 176.300 0.015 0.000 0.984 115 D CA 1.453 55.445 54.000 -0.014 0.000 0.834 115 D CB -0.144 40.661 40.800 0.009 0.000 0.955 115 D HN 0.439 nan 8.370 nan 0.000 0.465 116 A N 1.472 124.277 122.820 -0.025 0.000 1.954 116 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 116 A C 2.138 179.664 177.584 -0.096 0.000 1.199 116 A CA 2.123 54.139 52.037 -0.035 0.000 0.657 116 A CB -0.570 18.393 19.000 -0.061 0.000 0.823 116 A HN 0.140 nan 8.150 nan 0.000 0.463 117 M N -2.130 117.319 119.600 -0.250 0.000 2.082 117 M HA -0.156 4.324 4.480 -0.000 0.000 0.258 117 M C 2.156 178.220 176.300 -0.394 0.000 1.069 117 M CA 1.722 56.659 55.300 -0.606 0.000 1.102 117 M CB -1.564 30.297 32.600 -1.232 0.000 1.336 117 M HN 0.579 nan 8.290 nan 0.000 0.404 118 F N 1.315 121.115 119.950 -0.250 0.000 2.149 118 F HA -0.125 4.402 4.527 -0.000 0.000 0.294 118 F C 2.080 177.963 175.800 0.138 0.000 1.095 118 F CA 1.259 59.291 58.000 0.054 0.000 1.276 118 F CB -0.285 38.776 39.000 0.103 0.000 1.023 118 F HN 0.172 nan 8.300 nan 0.000 0.480 119 N N 0.706 119.604 118.700 0.331 0.000 2.013 119 N HA -0.180 4.560 4.740 -0.000 0.000 0.195 119 N C 2.043 177.491 175.510 -0.102 0.000 1.051 119 N CA 2.135 55.314 53.050 0.215 0.000 0.851 119 N CB -1.012 37.597 38.487 0.205 0.000 1.044 119 N HN 0.224 nan 8.380 nan 0.000 0.422 120 V N 1.045 120.950 119.914 -0.015 0.000 2.295 120 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 120 V C 2.191 178.333 176.094 0.081 0.000 1.049 120 V CA 1.948 64.285 62.300 0.061 0.000 1.024 120 V CB -1.104 30.818 31.823 0.165 0.000 0.648 120 V HN 0.362 nan 8.190 nan 0.000 0.447 121 T N -0.812 113.788 114.554 0.076 0.000 2.867 121 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 121 T C 1.967 176.663 174.700 -0.006 0.000 1.057 121 T CA 1.323 63.508 62.100 0.142 0.000 1.136 121 T CB -0.223 68.799 68.868 0.256 0.000 0.874 121 T HN 0.246 nan 8.240 nan 0.000 0.466 122 K N 1.094 121.381 120.400 -0.189 0.000 2.152 122 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 122 K C 2.429 178.855 176.600 -0.291 0.000 1.048 122 K CA 1.002 57.119 56.287 -0.284 0.000 0.933 122 K CB -0.153 32.136 32.500 -0.353 0.000 0.721 122 K HN 0.159 nan 8.250 nan 0.000 0.447 123 Q N -1.186 118.333 119.800 -0.469 0.000 2.167 123 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 123 Q C 1.341 176.857 176.000 -0.807 0.000 0.970 123 Q CA 1.318 56.645 55.803 -0.792 0.000 0.855 123 Q CB 0.010 27.966 28.738 -1.303 0.000 0.911 123 Q HN 0.367 nan 8.270 nan 0.000 0.438 124 F N -1.765 118.122 119.950 -0.105 0.000 2.746 124 F HA 0.186 4.713 4.527 -0.000 0.000 0.313 124 F C 1.632 177.401 175.800 -0.051 0.000 1.095 124 F CA -0.693 57.259 58.000 -0.080 0.000 1.224 124 F CB -0.113 38.847 39.000 -0.066 0.000 1.060 124 F HN -0.063 nan 8.300 nan 0.000 0.584 125 I N 1.202 121.822 120.570 0.083 0.000 2.361 125 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 125 I C 2.369 178.501 176.117 0.024 0.000 1.133 125 I CA 1.327 62.654 61.300 0.046 0.000 1.413 125 I CB -0.581 37.421 38.000 0.004 0.000 1.073 125 I HN 0.055 nan 8.210 nan 0.000 0.424 126 A N 0.061 122.884 122.820 0.004 0.000 1.877 126 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 126 A C 2.420 180.017 177.584 0.021 0.000 1.186 126 A CA 1.737 53.774 52.037 -0.001 0.000 0.620 126 A CB -1.647 17.340 19.000 -0.022 0.000 0.822 126 A HN 0.479 nan 8.150 nan 0.000 0.443 127 G N -1.247 107.578 108.800 0.042 0.000 2.464 127 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 127 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 127 G C 1.608 176.549 174.900 0.069 0.000 1.138 127 G CA 0.894 46.028 45.100 0.057 0.000 0.793 127 G HN 0.449 nan 8.290 nan 0.000 0.539 128 M N 0.150 119.791 119.600 0.069 0.000 2.132 128 M HA -0.033 4.446 4.480 -0.000 0.000 0.263 128 M C 2.643 178.970 176.300 0.046 0.000 1.065 128 M CA 0.940 56.276 55.300 0.060 0.000 1.122 128 M CB -0.263 32.350 32.600 0.022 0.000 1.365 128 M HN 0.090 nan 8.290 nan 0.000 0.411 129 V N 0.689 120.619 119.914 0.028 0.000 2.295 129 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 129 V C 2.905 179.018 176.094 0.031 0.000 1.049 129 V CA 2.504 64.816 62.300 0.020 0.000 1.024 129 V CB -1.592 30.235 31.823 0.007 0.000 0.648 129 V HN 0.632 nan 8.190 nan 0.000 0.447 130 E N 0.371 120.590 120.200 0.033 0.000 2.070 130 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 130 E C 2.144 178.771 176.600 0.045 0.000 1.004 130 E CA 1.831 58.251 56.400 0.033 0.000 0.805 130 E CB -0.625 29.093 29.700 0.029 0.000 0.744 130 E HN 0.668 nan 8.360 nan 0.000 0.451 131 R N -0.826 119.712 120.500 0.063 0.000 2.319 131 R HA 0.101 4.441 4.340 -0.000 0.000 0.204 131 R C 0.174 176.542 176.300 0.112 0.000 0.954 131 R CA 0.017 56.165 56.100 0.081 0.000 1.066 131 R CB 0.224 30.583 30.300 0.099 0.000 0.991 131 R HN 0.111 nan 8.270 nan 0.000 0.486 132 R N -0.032 120.525 120.500 0.095 0.000 3.387 132 R HA -0.218 4.121 4.340 -0.000 0.000 0.254 132 R C -0.964 175.455 176.300 0.197 0.000 1.006 132 R CA 1.014 57.176 56.100 0.104 0.000 0.677 132 R CB -1.976 28.377 30.300 0.087 0.000 1.063 132 R HN 0.257 nan 8.270 nan 0.000 0.453 133 F N -1.735 118.218 119.950 0.005 0.000 2.635 133 F HA 0.605 5.132 4.527 -0.000 0.000 0.314 133 F C -0.225 175.576 175.800 0.001 0.000 1.119 133 F CA 0.200 58.201 58.000 0.001 0.000 1.000 133 F CB 2.148 41.148 39.000 -0.000 0.000 1.278 133 F HN 0.141 nan 8.300 nan 0.000 0.446 134 G N 4.144 112.394 108.800 -0.917 0.000 2.616 134 G HA2 0.541 4.501 3.960 -0.000 0.000 0.294 134 G HA3 0.541 4.501 3.960 -0.000 0.000 0.294 134 G C -2.382 172.125 174.900 -0.655 0.000 1.489 134 G CA -1.100 43.615 45.100 -0.642 0.000 0.836 134 G HN 0.491 nan 8.290 nan 0.000 0.527 135 R N 0.954 121.217 120.500 -0.395 0.000 2.422 135 R HA 0.437 4.777 4.340 -0.000 0.000 0.307 135 R C -0.805 175.424 176.300 -0.119 0.000 1.004 135 R CA -0.682 55.275 56.100 -0.238 0.000 0.882 135 R CB 1.208 31.408 30.300 -0.167 0.000 1.164 135 R HN 0.496 nan 8.270 nan 0.000 0.489 136 I N 2.733 123.253 120.570 -0.083 0.000 2.330 136 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 136 I C -0.156 175.963 176.117 0.004 0.000 1.001 136 I CA -0.828 60.462 61.300 -0.016 0.000 1.193 136 I CB 1.863 39.880 38.000 0.029 0.000 1.345 136 I HN 0.045 nan 8.210 nan 0.000 0.461 137 V N 5.957 125.878 119.914 0.011 0.000 2.349 137 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 137 V C -0.307 175.805 176.094 0.029 0.000 1.014 137 V CA -0.793 61.520 62.300 0.022 0.000 0.826 137 V CB 1.112 32.942 31.823 0.011 0.000 1.009 137 V HN 0.696 nan 8.190 nan 0.000 0.431 138 N N 5.160 123.894 118.700 0.057 0.000 2.434 138 N HA 0.461 5.201 4.740 -0.000 0.000 0.272 138 N C -0.720 174.805 175.510 0.026 0.000 1.040 138 N CA -0.758 52.319 53.050 0.045 0.000 0.956 138 N CB 1.357 39.901 38.487 0.095 0.000 1.108 138 N HN 0.402 nan 8.380 nan 0.000 0.481 139 I N 2.414 122.980 120.570 -0.006 0.000 2.337 139 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 139 I C 1.334 177.432 176.117 -0.031 0.000 1.046 139 I CA 0.129 61.423 61.300 -0.010 0.000 1.324 139 I CB -0.028 37.963 38.000 -0.015 0.000 1.409 139 I HN 0.656 nan 8.210 nan 0.000 0.494 140 G N 4.392 113.175 108.800 -0.030 0.000 2.975 140 G HA2 0.515 4.474 3.960 -0.000 0.000 0.159 140 G HA3 0.515 4.474 3.960 -0.000 0.000 0.159 140 G C -0.567 174.285 174.900 -0.080 0.000 1.525 140 G CA -0.227 44.828 45.100 -0.075 0.000 1.075 140 G HN 0.557 nan 8.290 nan 0.000 0.574 141 S N -3.088 112.556 115.700 -0.093 0.000 2.578 141 S HA 0.147 4.617 4.470 -0.000 0.000 0.285 141 S C 0.378 174.928 174.600 -0.084 0.000 1.126 141 S CA 0.117 58.285 58.200 -0.053 0.000 0.878 141 S CB 1.241 64.415 63.200 -0.044 0.000 1.091 141 S HN 1.060 nan 8.310 nan 0.000 0.450 142 V N 4.032 123.899 119.914 -0.079 0.000 2.688 142 V HA -0.079 4.041 4.120 -0.000 0.000 0.256 142 V C 1.598 177.596 176.094 -0.159 0.000 1.084 142 V CA 2.418 64.635 62.300 -0.139 0.000 1.103 142 V CB -0.689 31.041 31.823 -0.156 0.000 0.688 142 V HN 0.810 nan 8.190 nan 0.000 0.480 143 N N 0.747 119.410 118.700 -0.061 0.000 2.459 143 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 143 N C 1.689 177.162 175.510 -0.061 0.000 1.046 143 N CA 1.208 54.257 53.050 -0.003 0.000 0.904 143 N CB -0.397 38.205 38.487 0.191 0.000 0.964 143 N HN 0.587 nan 8.380 nan 0.000 0.444 144 G N -0.380 108.340 108.800 -0.133 0.000 2.408 144 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.215 144 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.215 144 G C 1.681 176.491 174.900 -0.151 0.000 1.156 144 G CA 0.450 45.461 45.100 -0.147 0.000 0.793 144 G HN 0.241 nan 8.290 nan 0.000 0.535 145 S N 0.630 116.205 115.700 -0.209 0.000 2.355 145 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 145 S C 2.253 176.619 174.600 -0.390 0.000 1.031 145 S CA 1.454 59.477 58.200 -0.294 0.000 0.993 145 S CB -0.160 62.812 63.200 -0.381 0.000 0.859 145 S HN 0.682 nan 8.310 nan 0.000 0.453 146 R N 1.030 121.257 120.500 -0.455 0.000 2.335 146 R HA 0.429 4.768 4.340 -0.000 0.000 0.210 146 R C 0.779 177.012 176.300 -0.111 0.000 0.892 146 R CA 0.482 56.383 56.100 -0.332 0.000 1.048 146 R CB -0.149 29.948 30.300 -0.339 0.000 1.067 146 R HN 0.305 nan 8.270 nan 0.000 0.524 147 G N 0.419 109.168 108.800 -0.085 0.000 2.712 147 G HA2 0.183 4.143 3.960 -0.000 0.000 0.686 147 G HA3 0.183 4.143 3.960 -0.000 0.000 0.686 147 G C -0.758 174.166 174.900 0.040 0.000 1.321 147 G CA -0.486 44.608 45.100 -0.010 0.000 0.813 147 G HN 0.658 nan 8.290 nan 0.000 0.599 148 A N 0.613 123.486 122.820 0.088 0.000 2.488 148 A HA 0.741 5.061 4.320 -0.000 0.000 0.295 148 A C -0.485 177.208 177.584 0.183 0.000 1.045 148 A CA -0.103 52.023 52.037 0.149 0.000 0.703 148 A CB 1.194 20.294 19.000 0.167 0.000 1.271 148 A HN 2.127 nan 8.150 nan 0.000 0.400 149 F N 2.583 122.573 119.950 0.067 0.000 2.629 149 F HA 0.375 4.902 4.527 -0.000 0.000 0.377 149 F C 1.464 177.307 175.800 0.073 0.000 1.101 149 F CA 2.153 60.194 58.000 0.067 0.000 1.301 149 F CB 0.637 39.671 39.000 0.057 0.000 1.062 149 F HN 1.680 nan 8.300 nan 0.000 0.583 150 G N 4.294 112.755 108.800 -0.566 0.000 2.148 150 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 150 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 150 G C 0.190 175.045 174.900 -0.076 0.000 0.981 150 G CA 0.455 45.364 45.100 -0.318 0.000 0.670 150 G HN 0.726 nan 8.290 nan 0.000 0.528 151 Q N -1.285 118.512 119.800 -0.006 0.000 2.147 151 Q HA 0.609 4.949 4.340 -0.000 0.000 0.287 151 Q C 1.744 177.814 176.000 0.116 0.000 0.863 151 Q CA 0.258 56.109 55.803 0.080 0.000 1.073 151 Q CB 0.713 29.529 28.738 0.130 0.000 1.298 151 Q HN 0.651 nan 8.270 nan 0.000 0.411 152 A N 1.910 124.806 122.820 0.128 0.000 1.940 152 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 152 A C 1.934 179.629 177.584 0.185 0.000 1.190 152 A CA 2.547 54.696 52.037 0.186 0.000 0.647 152 A CB -0.496 18.671 19.000 0.279 0.000 0.821 152 A HN 0.633 nan 8.150 nan 0.000 0.457 153 N N -1.289 117.483 118.700 0.120 0.000 2.062 153 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 153 N C 1.685 177.063 175.510 -0.220 0.000 1.042 153 N CA 2.004 54.860 53.050 -0.323 0.000 0.845 153 N CB -1.090 37.251 38.487 -0.245 0.000 1.024 153 N HN 0.496 nan 8.380 nan 0.000 0.424 154 Y N 1.180 121.382 120.300 -0.162 0.000 2.165 154 Y HA -0.055 4.494 4.550 -0.000 0.000 0.286 154 Y C 2.621 178.460 175.900 -0.102 0.000 1.155 154 Y CA 1.876 59.903 58.100 -0.122 0.000 1.164 154 Y CB -0.690 37.734 38.460 -0.061 0.000 0.978 154 Y HN 0.244 nan 8.280 nan 0.000 0.513 155 A N -1.893 120.909 122.820 -0.030 0.000 2.016 155 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 155 A C 2.398 179.909 177.584 -0.122 0.000 1.162 155 A CA 1.428 53.409 52.037 -0.093 0.000 0.662 155 A CB -0.757 18.244 19.000 0.000 0.000 0.812 155 A HN 0.412 nan 8.150 nan 0.000 0.450 156 S N -0.363 115.269 115.700 -0.112 0.000 2.387 156 S HA 0.085 4.555 4.470 -0.000 0.000 0.226 156 S C 2.265 176.773 174.600 -0.153 0.000 1.026 156 S CA 0.966 59.109 58.200 -0.094 0.000 0.972 156 S CB -0.220 62.931 63.200 -0.081 0.000 0.814 156 S HN 0.741 nan 8.310 nan 0.000 0.477 157 A N 1.758 124.431 122.820 -0.245 0.000 1.872 157 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 157 A C 2.038 179.488 177.584 -0.223 0.000 1.187 157 A CA 1.091 52.983 52.037 -0.241 0.000 0.614 157 A CB -0.293 18.542 19.000 -0.275 0.000 0.826 157 A HN 0.177 nan 8.150 nan 0.000 0.442 158 K N 0.179 120.388 120.400 -0.319 0.000 2.148 158 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 158 K C 2.131 178.636 176.600 -0.158 0.000 1.050 158 K CA 1.272 57.375 56.287 -0.306 0.000 0.942 158 K CB -0.817 31.388 32.500 -0.493 0.000 0.724 158 K HN 0.438 nan 8.250 nan 0.000 0.446 159 A N 0.622 123.366 122.820 -0.127 0.000 1.930 159 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 159 A C 2.418 180.006 177.584 0.006 0.000 1.175 159 A CA 1.833 53.841 52.037 -0.049 0.000 0.627 159 A CB -0.899 18.075 19.000 -0.043 0.000 0.815 159 A HN 0.347 nan 8.150 nan 0.000 0.443 160 G N -0.036 108.753 108.800 -0.019 0.000 2.422 160 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 160 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 160 G C 1.475 176.406 174.900 0.052 0.000 1.140 160 G CA 0.966 46.075 45.100 0.016 0.000 0.775 160 G HN 0.463 nan 8.290 nan 0.000 0.545 161 I N 0.007 120.588 120.570 0.018 0.000 2.248 161 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 161 I C 2.475 178.691 176.117 0.165 0.000 1.107 161 I CA 1.452 62.785 61.300 0.056 0.000 1.373 161 I CB -0.185 37.810 38.000 -0.008 0.000 1.055 161 I HN 0.211 nan 8.210 nan 0.000 0.418 162 H N 0.533 119.629 119.070 0.044 0.000 2.462 162 H HA -0.033 4.522 4.556 -0.000 0.000 0.292 162 H C 2.150 177.514 175.328 0.059 0.000 1.049 162 H CA 1.295 57.372 56.048 0.048 0.000 1.334 162 H CB -0.316 29.452 29.762 0.011 0.000 1.404 162 H HN 0.253 nan 8.280 nan 0.000 0.544 163 G N -0.539 108.288 108.800 0.045 0.000 2.442 163 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 163 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 163 G C 1.645 176.543 174.900 -0.003 0.000 1.141 163 G CA 0.798 45.898 45.100 -0.000 0.000 0.763 163 G HN 0.492 nan 8.290 nan 0.000 0.554 164 F N 1.765 121.673 119.950 -0.070 0.000 2.098 164 F HA -0.016 4.511 4.527 -0.000 0.000 0.294 164 F C 2.893 178.640 175.800 -0.089 0.000 1.107 164 F CA 2.040 60.014 58.000 -0.044 0.000 1.234 164 F CB -0.576 38.422 39.000 -0.002 0.000 1.002 164 F HN 0.093 nan 8.300 nan 0.000 0.472 165 T N 1.076 115.655 114.554 0.041 0.000 2.620 165 T HA -0.298 4.051 4.350 -0.000 0.000 0.267 165 T C 1.914 176.447 174.700 -0.278 0.000 1.044 165 T CA 2.345 64.374 62.100 -0.118 0.000 1.161 165 T CB -0.370 68.439 68.868 -0.100 0.000 0.862 165 T HN 0.261 nan 8.240 nan 0.000 0.438 166 K N 0.103 120.278 120.400 -0.375 0.000 2.057 166 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 166 K C 2.641 179.109 176.600 -0.220 0.000 1.050 166 K CA 1.470 57.572 56.287 -0.307 0.000 0.935 166 K CB -0.284 32.029 32.500 -0.312 0.000 0.715 166 K HN 0.242 nan 8.250 nan 0.000 0.439 167 T N 1.497 115.915 114.554 -0.226 0.000 2.857 167 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 167 T C 1.617 176.169 174.700 -0.246 0.000 1.048 167 T CA 0.740 62.720 62.100 -0.200 0.000 1.139 167 T CB -0.062 68.705 68.868 -0.169 0.000 0.874 167 T HN 0.039 nan 8.240 nan 0.000 0.455 168 L N 1.077 122.071 121.223 -0.382 0.000 2.240 168 L HA 0.309 4.649 4.340 -0.000 0.000 0.211 168 L C 2.421 179.151 176.870 -0.234 0.000 1.106 168 L CA 1.002 55.614 54.840 -0.379 0.000 0.793 168 L CB -0.760 40.918 42.059 -0.636 0.000 0.927 168 L HN 0.184 nan 8.230 nan 0.000 0.446 169 A N -0.727 121.971 122.820 -0.204 0.000 1.897 169 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 169 A C 2.198 179.707 177.584 -0.126 0.000 1.181 169 A CA 1.482 53.431 52.037 -0.147 0.000 0.620 169 A CB -0.680 18.239 19.000 -0.134 0.000 0.821 169 A HN 0.422 nan 8.150 nan 0.000 0.443 170 L N -0.657 120.489 121.223 -0.128 0.000 2.131 170 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 170 L C 2.488 179.307 176.870 -0.084 0.000 1.092 170 L CA 1.558 56.340 54.840 -0.097 0.000 0.759 170 L CB -0.470 41.535 42.059 -0.089 0.000 0.903 170 L HN 0.506 nan 8.230 nan 0.000 0.435 171 E N -0.801 119.340 120.200 -0.099 0.000 2.170 171 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 171 E C 1.695 178.255 176.600 -0.067 0.000 0.981 171 E CA 1.419 57.772 56.400 -0.079 0.000 0.830 171 E CB 0.160 29.808 29.700 -0.088 0.000 0.775 171 E HN 0.499 nan 8.360 nan 0.000 0.470 172 T N -2.181 112.325 114.554 -0.080 0.000 3.163 172 T HA 0.391 4.741 4.350 -0.000 0.000 0.252 172 T C 1.647 176.313 174.700 -0.058 0.000 1.056 172 T CA 0.307 62.367 62.100 -0.067 0.000 0.947 172 T CB 0.588 69.407 68.868 -0.082 0.000 1.016 172 T HN 0.059 nan 8.240 nan 0.000 0.554 173 A N 2.972 125.758 122.820 -0.056 0.000 1.877 173 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 173 A C 2.013 179.584 177.584 -0.023 0.000 1.186 173 A CA 0.916 52.924 52.037 -0.048 0.000 0.620 173 A CB -0.404 18.566 19.000 -0.050 0.000 0.822 173 A HN 0.546 nan 8.150 nan 0.000 0.443 174 K N -0.510 119.881 120.400 -0.015 0.000 2.665 174 K HA 0.178 4.498 4.320 -0.000 0.000 0.214 174 K C 0.219 176.822 176.600 0.005 0.000 1.032 174 K CA 0.136 56.424 56.287 0.002 0.000 1.198 174 K CB 0.092 32.594 32.500 0.003 0.000 0.941 174 K HN 0.327 nan 8.250 nan 0.000 0.491 175 R N -0.663 119.836 120.500 -0.003 0.000 2.590 175 R HA 0.101 4.441 4.340 -0.000 0.000 0.410 175 R C 0.487 176.791 176.300 0.007 0.000 1.010 175 R CA 0.097 56.200 56.100 0.004 0.000 1.155 175 R CB 1.267 31.563 30.300 -0.007 0.000 1.455 175 R HN 0.327 nan 8.270 nan 0.000 0.567 176 G N 1.340 110.144 108.800 0.008 0.000 2.148 176 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 176 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 176 G C 0.132 174.977 174.900 -0.091 0.000 0.981 176 G CA 0.151 45.263 45.100 0.020 0.000 0.670 176 G HN 0.265 nan 8.290 nan 0.000 0.528 177 I N 1.496 121.998 120.570 -0.113 0.000 2.441 177 I HA 0.531 4.701 4.170 -0.000 0.000 0.295 177 I C 0.652 176.675 176.117 -0.157 0.000 0.994 177 I CA -0.323 60.863 61.300 -0.190 0.000 1.144 177 I CB 1.998 39.918 38.000 -0.132 0.000 1.314 177 I HN 0.230 nan 8.210 nan 0.000 0.445 178 T N 2.703 117.144 114.554 -0.188 0.000 2.888 178 T HA 0.746 5.096 4.350 -0.000 0.000 0.284 178 T C -0.628 174.006 174.700 -0.111 0.000 1.017 178 T CA -0.695 61.327 62.100 -0.130 0.000 1.022 178 T CB 1.982 70.782 68.868 -0.112 0.000 1.013 178 T HN 0.263 nan 8.240 nan 0.000 0.465 179 V N 3.707 123.570 119.914 -0.084 0.000 2.482 179 V HA 0.574 4.694 4.120 -0.000 0.000 0.295 179 V C -0.733 175.345 176.094 -0.026 0.000 1.026 179 V CA -0.883 61.384 62.300 -0.056 0.000 0.856 179 V CB 1.260 33.031 31.823 -0.088 0.000 1.001 179 V HN 0.971 nan 8.190 nan 0.000 0.424 180 N N 1.808 120.518 118.700 0.016 0.000 2.455 180 N HA 0.589 5.329 4.740 -0.000 0.000 0.278 180 N C -0.836 174.733 175.510 0.099 0.000 1.291 180 N CA -0.582 52.505 53.050 0.061 0.000 0.780 180 N CB 2.610 41.131 38.487 0.055 0.000 1.520 180 N HN 0.535 nan 8.380 nan 0.000 0.486 181 T N 0.418 115.065 114.554 0.156 0.000 2.859 181 T HA 0.484 4.834 4.350 -0.000 0.000 0.281 181 T C -0.197 174.547 174.700 0.073 0.000 1.005 181 T CA -0.459 61.726 62.100 0.142 0.000 1.025 181 T CB 1.609 70.629 68.868 0.253 0.000 0.977 181 T HN 0.094 nan 8.240 nan 0.000 0.458 182 V N 2.738 122.679 119.914 0.045 0.000 2.448 182 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 182 V C -0.224 175.873 176.094 0.005 0.000 1.025 182 V CA -0.723 61.593 62.300 0.027 0.000 0.859 182 V CB 1.914 33.759 31.823 0.036 0.000 0.988 182 V HN 0.989 nan 8.190 nan 0.000 0.431 183 S N 7.422 123.114 115.700 -0.012 0.000 2.528 183 S HA 0.469 4.939 4.470 -0.000 0.000 0.303 183 S C -2.610 171.980 174.600 -0.017 0.000 1.123 183 S CA -1.089 57.093 58.200 -0.029 0.000 1.138 183 S CB 1.097 64.261 63.200 -0.060 0.000 0.984 183 S HN 0.562 nan 8.310 nan 0.000 0.474 184 P HA 0.361 nan 4.420 nan 0.000 0.277 184 P C 0.592 177.882 177.300 -0.017 0.000 1.240 184 P CA -0.220 62.884 63.100 0.006 0.000 0.798 184 P CB 0.655 32.375 31.700 0.032 0.000 0.979 185 G N 0.414 109.193 108.800 -0.035 0.000 2.630 185 G HA2 0.258 4.218 3.960 -0.000 0.000 0.223 185 G HA3 0.258 4.218 3.960 -0.000 0.000 0.223 185 G C -0.892 173.997 174.900 -0.019 0.000 1.434 185 G CA -0.246 44.777 45.100 -0.128 0.000 1.057 185 G HN 0.306 nan 8.290 nan 0.000 0.570 186 Y N 0.182 120.499 120.300 0.029 0.000 2.377 186 Y HA 0.459 5.009 4.550 0.000 0.000 0.330 186 Y C 0.726 176.637 175.900 0.018 0.000 1.108 186 Y CA -0.518 57.595 58.100 0.022 0.000 1.308 186 Y CB 0.447 38.918 38.460 0.018 0.000 1.216 186 Y HN 0.044 nan 8.280 nan 0.000 0.518 187 L N 1.976 123.315 121.223 0.195 0.000 2.323 187 L HA 0.675 5.015 4.340 -0.000 0.000 0.265 187 L C 0.358 177.267 176.870 0.064 0.000 1.012 187 L CA -1.404 53.498 54.840 0.103 0.000 0.820 187 L CB 1.818 43.925 42.059 0.079 0.000 1.334 187 L HN 0.597 nan 8.230 nan 0.000 0.427 188 A N 0.698 123.546 122.820 0.046 0.000 3.117 188 A HA 0.295 4.615 4.320 -0.000 0.000 0.255 188 A C 0.695 178.290 177.584 0.019 0.000 1.583 188 A CA -0.327 51.726 52.037 0.027 0.000 1.234 188 A CB -1.150 17.866 19.000 0.027 0.000 1.076 188 A HN 0.738 nan 8.150 nan 0.000 0.653 189 T N -3.460 111.103 114.554 0.015 0.000 2.766 189 T HA 0.471 4.821 4.350 -0.000 0.000 0.295 189 T C 1.472 176.170 174.700 -0.004 0.000 1.024 189 T CA -0.034 62.070 62.100 0.006 0.000 1.018 189 T CB 1.139 70.007 68.868 0.000 0.000 1.002 189 T HN 0.635 nan 8.240 nan 0.000 0.532 190 A N 1.335 124.151 122.820 -0.006 0.000 1.908 190 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 190 A C 3.064 180.636 177.584 -0.020 0.000 1.181 190 A CA 3.317 55.349 52.037 -0.010 0.000 0.627 190 A CB -1.670 17.326 19.000 -0.006 0.000 0.818 190 A HN 1.339 nan 8.150 nan 0.000 0.445 191 M N -0.989 118.594 119.600 -0.028 0.000 2.110 191 M HA -0.144 4.336 4.480 -0.000 0.000 0.257 191 M C 2.407 178.679 176.300 -0.046 0.000 1.071 191 M CA 2.736 58.013 55.300 -0.039 0.000 1.096 191 M CB -2.028 30.543 32.600 -0.049 0.000 1.300 191 M HN 0.299 nan 8.290 nan 0.000 0.411 192 V N 0.976 120.860 119.914 -0.049 0.000 2.626 192 V HA -0.122 3.998 4.120 -0.000 0.000 0.252 192 V C 2.866 178.931 176.094 -0.048 0.000 1.067 192 V CA 2.202 64.463 62.300 -0.065 0.000 1.081 192 V CB -1.537 30.246 31.823 -0.066 0.000 0.686 192 V HN 0.893 nan 8.190 nan 0.000 0.468 193 E N -0.022 120.160 120.200 -0.029 0.000 2.418 193 E HA 0.016 4.366 4.350 -0.000 0.000 0.197 193 E C 2.088 178.674 176.600 -0.023 0.000 1.026 193 E CA 1.179 57.566 56.400 -0.021 0.000 0.862 193 E CB -0.504 29.190 29.700 -0.011 0.000 0.799 193 E HN 0.715 nan 8.360 nan 0.000 0.518 194 A N 0.278 123.081 122.820 -0.028 0.000 1.970 194 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 194 A C 1.588 179.155 177.584 -0.029 0.000 1.170 194 A CA 0.659 52.680 52.037 -0.026 0.000 0.645 194 A CB -0.230 18.754 19.000 -0.027 0.000 0.816 194 A HN 0.418 nan 8.150 nan 0.000 0.447 195 V N 2.231 122.122 119.914 -0.039 0.000 2.475 195 V HA 0.055 4.175 4.120 -0.000 0.000 0.292 195 V C -2.185 173.891 176.094 -0.031 0.000 1.003 195 V CA -0.918 61.357 62.300 -0.041 0.000 1.120 195 V CB -0.362 31.425 31.823 -0.059 0.000 0.937 195 V HN 0.255 nan 8.190 nan 0.000 0.476 196 P HA 0.060 nan 4.420 nan 0.000 0.261 196 P C 1.030 178.320 177.300 -0.017 0.000 1.165 196 P CA 1.178 64.267 63.100 -0.018 0.000 0.759 196 P CB 0.457 32.148 31.700 -0.016 0.000 0.772 197 Q N 4.513 124.305 119.800 -0.013 0.000 2.065 197 Q HA -0.315 4.025 4.340 -0.000 0.000 0.213 197 Q C 1.658 177.652 176.000 -0.009 0.000 1.012 197 Q CA 2.646 58.443 55.803 -0.009 0.000 0.876 197 Q CB -1.983 26.751 28.738 -0.006 0.000 0.954 197 Q HN 0.754 nan 8.270 nan 0.000 0.413 198 D N -0.541 119.854 120.400 -0.009 0.000 2.182 198 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 198 D C 1.894 178.188 176.300 -0.010 0.000 0.986 198 D CA 1.808 55.803 54.000 -0.008 0.000 0.847 198 D CB -0.483 40.313 40.800 -0.007 0.000 0.942 198 D HN 0.432 nan 8.370 nan 0.000 0.467 199 V N 1.730 121.636 119.914 -0.014 0.000 2.307 199 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 199 V C 2.809 178.890 176.094 -0.022 0.000 1.045 199 V CA 1.789 64.078 62.300 -0.019 0.000 1.024 199 V CB -0.738 31.070 31.823 -0.025 0.000 0.651 199 V HN 0.263 nan 8.190 nan 0.000 0.449 200 L N -0.984 120.225 121.223 -0.024 0.000 2.217 200 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 200 L C 2.142 179.010 176.870 -0.004 0.000 1.107 200 L CA 1.613 56.440 54.840 -0.023 0.000 0.783 200 L CB -1.040 41.001 42.059 -0.030 0.000 0.919 200 L HN 0.266 nan 8.230 nan 0.000 0.442 201 E N 1.272 121.471 120.200 -0.002 0.000 2.150 201 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 201 E C 2.308 178.911 176.600 0.005 0.000 0.985 201 E CA 1.056 57.459 56.400 0.005 0.000 0.814 201 E CB -0.176 29.526 29.700 0.002 0.000 0.752 201 E HN 0.711 nan 8.360 nan 0.000 0.466 202 A N 1.391 124.210 122.820 -0.001 0.000 1.878 202 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 202 A C 2.274 179.859 177.584 0.002 0.000 1.192 202 A CA 1.946 53.982 52.037 -0.001 0.000 0.619 202 A CB -0.392 18.604 19.000 -0.007 0.000 0.837 202 A HN 0.223 nan 8.150 nan 0.000 0.446 203 K N -0.959 119.440 120.400 -0.001 0.000 2.365 203 K HA 0.464 4.784 4.320 -0.000 0.000 0.195 203 K C 1.538 178.154 176.600 0.027 0.000 1.079 203 K CA 0.876 57.164 56.287 0.003 0.000 0.979 203 K CB -0.166 32.326 32.500 -0.014 0.000 0.929 203 K HN 0.343 nan 8.250 nan 0.000 0.523 204 I N 0.386 120.969 120.570 0.022 0.000 2.900 204 I HA 0.152 4.322 4.170 -0.000 0.000 0.251 204 I C 2.361 178.539 176.117 0.102 0.000 1.102 204 I CA 0.417 61.756 61.300 0.065 0.000 1.457 204 I CB -0.873 37.120 38.000 -0.012 0.000 1.285 204 I HN 0.095 nan 8.210 nan 0.000 0.459 205 L N 1.222 122.483 121.223 0.062 0.000 2.127 205 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 205 L C -0.474 176.428 176.870 0.053 0.000 1.089 205 L CA 1.546 56.422 54.840 0.059 0.000 0.757 205 L CB -1.784 40.297 42.059 0.036 0.000 0.899 205 L HN 0.189 nan 8.230 nan 0.000 0.434 206 P HA -0.126 nan 4.420 nan 0.000 0.230 206 P C 1.324 178.648 177.300 0.041 0.000 1.158 206 P CA 0.930 64.050 63.100 0.034 0.000 0.769 206 P CB 0.064 31.779 31.700 0.025 0.000 0.807 207 Q N -0.738 119.100 119.800 0.063 0.000 2.245 207 Q HA 0.049 4.389 4.340 -0.000 0.000 0.201 207 Q C 0.482 176.507 176.000 0.042 0.000 0.955 207 Q CA 0.581 56.422 55.803 0.063 0.000 0.870 207 Q CB -0.037 28.766 28.738 0.109 0.000 0.945 207 Q HN 0.328 nan 8.270 nan 0.000 0.461 208 I N 1.601 122.201 120.570 0.049 0.000 2.306 208 I HA 0.120 4.289 4.170 -0.000 0.000 0.288 208 I C -1.908 174.223 176.117 0.022 0.000 1.036 208 I CA -2.069 59.251 61.300 0.032 0.000 1.221 208 I CB 1.311 39.342 38.000 0.052 0.000 1.385 208 I HN -0.158 nan 8.210 nan 0.000 0.472 209 P HA -0.165 nan 4.420 nan 0.000 0.216 209 P C 1.706 179.011 177.300 0.008 0.000 1.153 209 P CA 1.033 64.137 63.100 0.006 0.000 0.858 209 P CB 0.216 31.915 31.700 -0.002 0.000 0.789 210 V N -1.272 118.647 119.914 0.009 0.000 3.026 210 V HA -0.084 4.036 4.120 -0.000 0.000 0.265 210 V C 1.785 177.889 176.094 0.016 0.000 1.121 210 V CA 1.808 64.114 62.300 0.011 0.000 1.142 210 V CB -1.805 30.025 31.823 0.011 0.000 0.730 210 V HN 0.416 nan 8.190 nan 0.000 0.503 211 G N 1.389 110.202 108.800 0.021 0.000 2.153 211 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 211 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 211 G C 0.249 175.166 174.900 0.028 0.000 0.994 211 G CA 0.601 45.715 45.100 0.024 0.000 0.698 211 G HN 0.843 nan 8.290 nan 0.000 0.521 212 R N -1.335 119.185 120.500 0.034 0.000 2.680 212 R HA 0.673 5.013 4.340 -0.000 0.000 0.269 212 R C -0.188 176.143 176.300 0.052 0.000 1.026 212 R CA -1.364 54.758 56.100 0.037 0.000 0.889 212 R CB 0.825 31.142 30.300 0.028 0.000 1.241 212 R HN 0.137 nan 8.270 nan 0.000 0.463 213 L N 1.985 123.243 121.223 0.057 0.000 2.514 213 L HA 0.008 4.348 4.340 -0.000 0.000 0.280 213 L C 1.153 178.058 176.870 0.058 0.000 1.223 213 L CA -0.337 54.546 54.840 0.072 0.000 0.864 213 L CB 0.280 42.373 42.059 0.057 0.000 1.118 213 L HN 0.292 nan 8.230 nan 0.000 0.494 214 G N 2.568 111.407 108.800 0.065 0.000 2.390 214 G HA2 0.198 4.158 3.960 -0.000 0.000 0.270 214 G HA3 0.198 4.158 3.960 -0.000 0.000 0.270 214 G C -1.428 173.501 174.900 0.047 0.000 1.211 214 G CA -0.799 44.330 45.100 0.049 0.000 0.842 214 G HN 0.179 nan 8.290 nan 0.000 0.519 215 R N 2.603 123.127 120.500 0.039 0.000 2.643 215 R HA -0.043 4.320 4.340 0.038 0.000 0.270 215 R C -1.555 174.770 176.300 0.041 0.000 1.061 215 R CA -1.227 54.896 56.100 0.038 0.000 1.107 215 R CB 0.355 30.676 30.300 0.035 0.000 0.999 215 R HN -0.179 8.375 8.270 0.036 -0.263 0.460 216 P HA -0.150 nan 4.420 nan 0.000 0.221 216 P C 0.570 177.898 177.300 0.047 0.000 1.150 216 P CA 1.278 64.403 63.100 0.042 0.000 0.800 216 P CB 0.020 31.744 31.700 0.039 0.000 0.787 217 D N 0.132 120.562 120.400 0.050 0.000 2.123 217 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 217 D C 1.749 178.081 176.300 0.054 0.000 0.992 217 D CA 1.293 55.327 54.000 0.056 0.000 0.833 217 D CB -0.244 40.588 40.800 0.054 0.000 0.954 217 D HN 0.185 nan 8.370 nan 0.000 0.455 218 E N -0.518 119.710 120.200 0.045 0.000 2.077 218 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 218 E C 2.338 178.965 176.600 0.045 0.000 0.989 218 E CA 1.085 57.510 56.400 0.041 0.000 0.800 218 E CB 0.072 29.792 29.700 0.033 0.000 0.746 218 E HN 0.189 nan 8.360 nan 0.000 0.452 219 V N 1.452 121.393 119.914 0.045 0.000 2.358 219 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 219 V C 2.361 178.488 176.094 0.055 0.000 1.047 219 V CA 1.743 64.070 62.300 0.046 0.000 1.035 219 V CB -0.800 31.046 31.823 0.040 0.000 0.658 219 V HN 0.309 nan 8.190 nan 0.000 0.452 220 A N 0.208 123.062 122.820 0.057 0.000 1.908 220 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 220 A C 2.438 180.071 177.584 0.082 0.000 1.181 220 A CA 2.215 54.292 52.037 0.067 0.000 0.627 220 A CB -0.779 18.265 19.000 0.072 0.000 0.818 220 A HN 0.573 nan 8.150 nan 0.000 0.445 221 A N -0.354 122.513 122.820 0.078 0.000 1.877 221 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 221 A C 2.133 179.787 177.584 0.117 0.000 1.186 221 A CA 1.741 53.832 52.037 0.090 0.000 0.620 221 A CB -0.735 18.308 19.000 0.071 0.000 0.822 221 A HN 0.828 nan 8.150 nan 0.000 0.443 222 L N 0.120 121.403 121.223 0.100 0.000 2.013 222 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 222 L C 2.206 179.183 176.870 0.179 0.000 1.073 222 L CA 1.986 56.904 54.840 0.130 0.000 0.753 222 L CB -0.500 41.610 42.059 0.085 0.000 0.890 222 L HN 0.448 nan 8.230 nan 0.000 0.432 223 I N -0.499 120.143 120.570 0.121 0.000 2.315 223 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 223 I C 2.594 178.770 176.117 0.097 0.000 1.117 223 I CA 1.083 62.442 61.300 0.099 0.000 1.404 223 I CB -0.620 37.417 38.000 0.063 0.000 1.071 223 I HN 0.398 nan 8.210 nan 0.000 0.419 224 A N 0.796 123.682 122.820 0.110 0.000 1.908 224 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 224 A C 2.233 179.880 177.584 0.105 0.000 1.181 224 A CA 1.663 53.760 52.037 0.101 0.000 0.627 224 A CB -1.018 18.049 19.000 0.111 0.000 0.818 224 A HN 0.491 nan 8.150 nan 0.000 0.445 225 F N 0.483 120.461 119.950 0.046 0.000 2.102 225 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 225 F C 1.807 177.637 175.800 0.050 0.000 1.105 225 F CA 1.800 59.828 58.000 0.046 0.000 1.239 225 F CB -0.307 38.717 39.000 0.040 0.000 0.991 225 F HN 0.135 nan 8.300 nan 0.000 0.474 226 L N -0.733 120.448 121.223 -0.071 0.000 2.201 226 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 226 L C 2.258 179.010 176.870 -0.197 0.000 1.105 226 L CA 0.808 55.544 54.840 -0.173 0.000 0.775 226 L CB -0.731 41.348 42.059 0.035 0.000 0.913 226 L HN 0.265 nan 8.230 nan 0.000 0.440 227 C N -0.624 118.609 119.300 -0.111 0.000 2.562 227 C HA 0.048 4.508 4.460 -0.000 0.000 0.266 227 C C 1.826 176.805 174.990 -0.018 0.000 1.382 227 C CA -0.243 58.744 59.018 -0.052 0.000 1.742 227 C CB -1.290 26.453 27.740 0.005 0.000 1.812 227 C HN 0.545 nan 8.230 nan 0.000 0.559 228 S N 0.971 116.600 115.700 -0.117 0.000 2.614 228 S HA 0.146 4.616 4.470 -0.000 0.000 0.265 228 S C 0.559 175.134 174.600 -0.042 0.000 1.303 228 S CA -0.124 58.031 58.200 -0.075 0.000 1.000 228 S CB 0.647 63.759 63.200 -0.147 0.000 0.935 228 S HN 0.315 nan 8.310 nan 0.000 0.551 229 D N 0.733 121.154 120.400 0.035 0.000 2.218 229 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 229 D C 1.062 177.368 176.300 0.010 0.000 0.976 229 D CA 1.079 55.122 54.000 0.071 0.000 0.853 229 D CB -0.410 40.415 40.800 0.041 0.000 0.939 229 D HN 0.604 nan 8.370 nan 0.000 0.481 230 D N 0.025 120.396 120.400 -0.048 0.000 2.309 230 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 230 D C 1.313 177.576 176.300 -0.061 0.000 0.968 230 D CA 0.638 54.624 54.000 -0.024 0.000 0.882 230 D CB -0.021 40.805 40.800 0.043 0.000 0.918 230 D HN 0.169 nan 8.370 nan 0.000 0.503 231 A N -0.112 122.569 122.820 -0.232 0.000 2.460 231 A HA 0.407 4.727 4.320 -0.000 0.000 0.258 231 A C 2.017 179.586 177.584 -0.024 0.000 1.300 231 A CA 0.356 52.270 52.037 -0.205 0.000 0.913 231 A CB -0.085 18.596 19.000 -0.531 0.000 1.031 231 A HN 0.173 nan 8.150 nan 0.000 0.512 232 G N -1.121 107.701 108.800 0.037 0.000 2.498 232 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 232 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 232 G C 0.965 175.959 174.900 0.158 0.000 1.119 232 G CA 0.919 46.065 45.100 0.077 0.000 0.766 232 G HN 0.471 nan 8.290 nan 0.000 0.552 233 F N 0.869 120.826 119.950 0.011 0.000 2.765 233 F HA 0.315 4.842 4.527 -0.001 0.000 0.302 233 F C 0.812 176.631 175.800 0.031 0.000 1.111 233 F CA -0.913 57.101 58.000 0.023 0.000 1.359 233 F CB 0.637 39.659 39.000 0.037 0.000 1.097 233 F HN -0.150 nan 8.300 nan 0.000 0.577 234 V N 1.111 121.067 119.914 0.071 0.000 2.339 234 V HA 0.299 4.419 4.120 -0.000 0.000 0.261 234 V C 0.262 176.331 176.094 -0.041 0.000 1.058 234 V CA 0.036 62.346 62.300 0.016 0.000 0.897 234 V CB 0.384 32.267 31.823 0.099 0.000 1.052 234 V HN 0.128 nan 8.190 nan 0.000 0.480 235 T N 2.999 117.496 114.554 -0.096 0.000 2.933 235 T HA 0.604 4.953 4.350 -0.000 0.000 0.305 235 T C 0.607 175.261 174.700 -0.076 0.000 1.092 235 T CA 0.537 62.586 62.100 -0.085 0.000 1.008 235 T CB 1.476 70.280 68.868 -0.107 0.000 1.102 235 T HN 1.318 nan 8.240 nan 0.000 0.469 236 G N 1.840 110.607 108.800 -0.055 0.000 2.160 236 G HA2 0.059 4.018 3.960 -0.000 0.000 0.251 236 G HA3 0.059 4.018 3.960 -0.000 0.000 0.251 236 G C 0.201 175.136 174.900 0.059 0.000 1.008 236 G CA 0.289 45.355 45.100 -0.056 0.000 0.724 236 G HN 1.196 nan 8.290 nan 0.000 0.514 237 A N -0.486 122.398 122.820 0.107 0.000 2.320 237 A HA 0.703 5.023 4.320 -0.000 0.000 0.334 237 A C -0.220 177.491 177.584 0.212 0.000 1.147 237 A CA 0.138 52.259 52.037 0.139 0.000 0.820 237 A CB 1.220 20.259 19.000 0.065 0.000 1.218 237 A HN 0.553 nan 8.150 nan 0.000 0.482 238 D N 1.595 122.035 120.400 0.067 0.000 2.392 238 D HA 0.479 5.119 4.640 -0.000 0.000 0.228 238 D C -1.074 175.201 176.300 -0.042 0.000 1.074 238 D CA -0.073 53.868 54.000 -0.098 0.000 0.838 238 D CB 0.407 40.894 40.800 -0.522 0.000 1.067 238 D HN 0.316 nan 8.370 nan 0.000 0.511 239 L N 3.034 124.257 121.223 0.001 0.000 2.257 239 L HA 0.637 4.977 4.340 -0.000 0.000 0.290 239 L C 0.386 177.256 176.870 -0.000 0.000 1.044 239 L CA -0.889 53.958 54.840 0.013 0.000 0.810 239 L CB 1.552 43.640 42.059 0.047 0.000 1.193 239 L HN 0.462 nan 8.230 nan 0.000 0.425 240 A N 5.320 128.137 122.820 -0.006 0.000 2.260 240 A HA 0.649 4.969 4.320 -0.000 0.000 0.308 240 A C -0.337 177.247 177.584 -0.000 0.000 1.254 240 A CA -0.281 51.754 52.037 -0.005 0.000 0.874 240 A CB 0.459 19.463 19.000 0.006 0.000 1.153 240 A HN 0.781 nan 8.150 nan 0.000 0.527 241 I N 3.609 124.179 120.570 0.000 0.000 2.698 241 I HA 0.315 4.484 4.170 -0.000 0.000 0.276 241 I C -0.242 175.874 176.117 -0.002 0.000 1.166 241 I CA -0.459 60.843 61.300 0.003 0.000 1.101 241 I CB 0.548 38.556 38.000 0.012 0.000 1.305 241 I HN 0.739 nan 8.210 nan 0.000 0.526 242 N N 3.774 122.469 118.700 -0.008 0.000 2.184 242 N HA 0.267 5.007 4.740 -0.000 0.000 0.234 242 N C 0.834 176.332 175.510 -0.020 0.000 1.282 242 N CA 0.187 53.222 53.050 -0.025 0.000 0.877 242 N CB 1.081 39.546 38.487 -0.036 0.000 1.184 242 N HN 0.533 nan 8.380 nan 0.000 0.510 243 G N -0.476 108.321 108.800 -0.006 0.000 2.155 243 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.257 243 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.257 243 G C 0.975 175.872 174.900 -0.005 0.000 0.983 243 G CA 0.556 45.655 45.100 -0.001 0.000 0.676 243 G HN 1.476 nan 8.290 nan 0.000 0.528 244 G N -1.051 107.742 108.800 -0.011 0.000 2.176 244 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 244 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 244 G C 1.175 176.066 174.900 -0.015 0.000 0.979 244 G CA 1.447 46.537 45.100 -0.016 0.000 0.641 244 G HN 1.391 nan 8.290 nan 0.000 0.530 245 M N -0.234 119.359 119.600 -0.012 0.000 2.106 245 M HA -0.054 4.426 4.480 -0.000 0.000 0.259 245 M C 0.991 177.317 176.300 0.043 0.000 1.068 245 M CA 2.067 57.360 55.300 -0.011 0.000 1.100 245 M CB -0.054 32.501 32.600 -0.075 0.000 1.351 245 M HN 0.459 nan 8.290 nan 0.000 0.404 246 H N -0.266 118.765 119.070 -0.065 0.000 2.771 246 H HA 0.496 5.052 4.556 0.001 0.000 0.361 246 H C -1.757 173.544 175.328 -0.044 0.000 1.108 246 H CA -0.677 55.339 56.048 -0.053 0.000 1.201 246 H CB 1.343 31.067 29.762 -0.063 0.000 1.681 246 H HN 0.215 nan 8.280 nan 0.000 0.534 247 M N 2.635 121.878 119.600 -0.595 0.000 2.550 247 M HA 0.356 4.836 4.480 -0.000 0.000 0.292 247 M C -0.718 175.266 176.300 -0.527 0.000 1.221 247 M CA -0.761 54.305 55.300 -0.390 0.000 0.873 247 M CB 2.605 35.084 32.600 -0.202 0.000 1.727 247 M HN 0.720 nan 8.290 nan 0.000 0.459 248 S N 0.000 115.541 115.700 -0.265 0.000 2.498 248 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 248 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 248 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517